1H-Isoindole-1

Synopsis, Chemistry

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Also known as: 55003-81-1, 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione, Chembl475232, 1h-isoindole-1,3(2h)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-nitro-, N-(2,6-dioxopiperidin-3-yl)-4-nitrophthalimide, Schembl776766

Molecular Formula

C₁₃H₉N₃O₆

Molecular Weight

303.23 g/mol

InChI Key

MYPNWKPZEHVONN-UHFFFAOYSA-N

1 2D Structure

1H-Isoindole-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione

2.1.2 InChI

InChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)

2.1.3 InChI Key

MYPNWKPZEHVONN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55003-81-1

2. 2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindole-1,3-dione

3. Chembl475232

4. 1h-isoindole-1,3(2h)-dione, 2-(2,6-dioxo-3-piperidinyl)-5-nitro-

5. N-(2,6-dioxopiperidin-3-yl)-4-nitrophthalimide

6. Schembl776766

7. Dtxsid50574009

8. Bdbm50516598

9. Akos037653152

10. Cs-0453666

11. N16871

12. N-(2.6-dioxopiperidin-3-yl)-4-nitrophthalimide

13. N-(2,6-dioxopiperidine-3-yl)-4-nitrophthalimide

14. 1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindoline

15. 1,3dioxo-2-(2,6-dioxopiperidin-3-yl)-5-nitroisoindoline

16. 1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)-5-nitro-isoindoline

17. 2-(2,6-dioxopiperidin-3-yl)-5-nitro-1h-isoindole-1,3(2h)-dione

2.3 Create Date

2007-02-10

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉N₃O₆
Molecular Weight	303.23 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	303.04913502 g/mol
Monoisotopic Mass	303.04913502 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	583
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1